2-(3-bromo-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H15BBrNO4 — CID 169003526

IUPAC2-(3-bromo-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(Br)c2[N+](=O)[O-])OC1(C)C
InChIInChI=1S/C12H15BBrNO4/c1-11(2)12(3,4)19-13(18-11)8-6-5-7-9(14)10(8)15(16)17/h5-7H,1-4H3
InChIKeyATSMKJYRITWBOW-UHFFFAOYSA-N
MW327.97 g/mol
LogP2.66
Rot. Bonds2

About 2-(3-bromo-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-bromo-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 169003526) has the molecular formula C12H15BBrNO4 and a molecular weight of 327.97 g/mol. Its IUPAC name is 2-(3-bromo-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-bromo-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID169003526
Molecular FormulaC12H15BBrNO4
Molecular Weight327.97 g/mol
Exact Mass327.03
IUPAC Name2-(3-bromo-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(Br)c2[N+](=O)[O-])OC1(C)C
InChIInChI=1S/C12H15BBrNO4/c1-11(2)12(3,4)19-13(18-11)8-6-5-7-9(14)10(8)15(16)17/h5-7H,1-4H3
InChIKeyATSMKJYRITWBOW-UHFFFAOYSA-N
XLogP2.66
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.97
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol
CID 138985927
2-(3-bromo-2-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147153649
2-(3-bromo-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155664360
2-(4-chloro-2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134128675
1-bromo-3-iodo-2-nitrobenzene
CID 66891034
2-bromo-N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 149491378
4-(5-bromo-2-nitrophenyl)-1H-indene;2,4-dibromo-1-nitrobenzene;2-(1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161304709
2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46738935
3-bromo-2-nitrobenzenesulfonyl chloride
CID 99771083
1-bromo-9,9-dimethylfluorene;2-(9,9-dimethylfluoren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158362901
4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 134820584
1-[2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl-dimethylsilane
CID 135057487

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-bromo-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 169003526) is 2-(3-bromo-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-bromo-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-bromo-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(Br)c2[N+](=O)[O-])OC1(C)C.
What is the InChIKey of 2-(3-bromo-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ATSMKJYRITWBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BBrNO4/c1-11(2)12(3,4)19-13(18-11)8-6-5-7-9(14)10(8)15(16)17/h5-7H,1-4H3.
What are the key properties of 2-(3-bromo-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-bromo-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 327.97 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 169003526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).